MMsINC Database Search


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MMsINC code: MMs02713977

Type: Neutral
Formula: C₁₂H₁₄N₄S

SMILES:

S(Cc1cc(ccc1)C)c1nc(N)cc(n1)N

InChI:

InChI=1/C12H14N4S/c1-8-3-2-4-9(5-8)7-17-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.0945173 kcal/mol

Physical Properties
Molecular Weight: 246.338 g/mol	logS: -4.21698	SlogP: 2.50812	Reactive groups: 0

Topological Properties
Globularity: 0.0917434	Sterimol/B1: 2.1666	Sterimol/B2: 3.63748	Sterimol/B3: 4.98136
Sterimol/B4: 5.90577	Sterimol/L: 14.8348

Surface and Volume Properties
Accessible surface: 488.105	Positive charged surface: 308.465	Negative charged surface: 179.64	Volume: 235.875
Hydrophobic surface: 270.962	Hydrophilic surface: 217.143

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.